Plane wave methods for quantum eigenvalue problems of incommensurate systems

JOURNAL OF COMPUTATIONAL PHYSICS

卷:384

Article

Zhou, Yuzhi^1,2  Chen, Huajie³  Zhou, Aihui^4,5 

[1] Inst Appl Phys & Computat Math, Fenghao East Rd 2, Beijing 100094, Peoples R China

[2] CAEP Software Ctr High Performance Numer Simulat, Huayuan Rd 6, Beijing 100088, Peoples R China

[3] Beijing Normal Univ, Sch Math Sci, Beijing 100875, Peoples R China

[4] Chinese Acad Sci, LSEC, Inst Computat Math & Sci Engn Comp, Acad Math & Syst Sci, Beijing 100190, Peoples R China

[5] Univ Chinese Acad Sci, Sch Math Sci, Beijing 100049, Peoples R China

关键词: Incommensurate system;    Quantum eigenvalue problem;    Plane wave;    Density functional theory;   

DOI  :  10.1016/j.jcp.2019.02.003

来源: Elsevier

【 摘 要 】

We propose a novel numerical algorithm for computing the electronic structure related eigenvalue problems of incommensurate systems. Unlike the conventional practice that approximates the system by a large commensurate supercell, our algorithm directly discretizes the eigenvalue problems under the framework of a plane wave method. The emerging ergodicity and the interpretation from higher dimensions give rise to many unique features compared to what we have been familiar with in the periodic systems. The numerical results of 1D and 2D quantum eigenvalue problems are presented to show the reliability and efficiency of our algorithm. Furthermore, the extension of our algorithm to full Kohn-Sham density functional theory calculations is discussed. (C) 2019 Elsevier Inc. All rights reserved.

【 授权许可】

Free